| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382441 | Chemical Physics Letters | 2012 | 5 Pages |
Abstract
⺠The temperature and frequency effects on dipole-quadrupole polarizabilities are studied. ⺠Temperature effects are incorporated by BOMD simulations recorded up to 100 ps. ⺠The dynamic dipole-quadrupole polarizabilities are calculated along these trajectories. ⺠The adamantane polarizability increases significantly with temperature compared to P4. ⺠The main reason for discrepancy between theory and experiment for adamantane is been identified.
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Authors
Sapana V. Shedge, Sourav Pal, Andreas M. Köster,